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primaryodors / primarydock

PrimaryOdors.org molecular docker.
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Water molecule in contact between Y5.58 and Y7.53. #376

Closed primaryodors closed 9 months ago

primaryodors commented 9 months ago

There is now a water molecule coordinated to these two residues in the output PDB. Additionally, the code to position the cytoplasmic ends of TMR5 and TMR7 has been improved.

primaryodors commented 9 months ago

All tests succeeding except for the problems described in #352 and #374.

primaryodors commented 9 months ago

https://github.com/primaryodors/primarydock/assets/106125032/0c00cdaf-8b9f-4ed5-bfa7-b2b1d47864c4

Green = observed; purple = predicted.